ethyl 3-[(2S,5R)-2-benzyl-1-methyl-6-oxo-2,5-dihydropyridin-5-yl]propanoate

C18H23NO3 — CID 101353145

IUPACethyl 3-[(2S,5R)-2-benzyl-1-methyl-6-oxo-2,5-dihydropyridin-5-yl]propanoate
SMILESCCOC(=O)CC[C@@H]1C=C[C@H](Cc2ccccc2)N(C)C1=O
InChIInChI=1S/C18H23NO3/c1-3-22-17(20)12-10-15-9-11-16(19(2)18(15)21)13-14-7-5-4-6-8-14/h4-9,11,15-16H,3,10,12-13H2,1-2H3/t15-,16+/m0/s1
InChIKeyQHQUHAKFIXFJDG-JKSUJKDBSA-N
MW301.39 g/mol
LogP2.59
Rot. Bonds6

About ethyl 3-[(2S,5R)-2-benzyl-1-methyl-6-oxo-2,5-dihydropyridin-5-yl]propanoate

ethyl 3-[(2S,5R)-2-benzyl-1-methyl-6-oxo-2,5-dihydropyridin-5-yl]propanoate (PubChem CID 101353145) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is ethyl 3-[(2S,5R)-2-benzyl-1-methyl-6-oxo-2,5-dihydropyridin-5-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(2S,5R)-2-benzyl-1-methyl-6-oxo-2,5-dihydropyridin-5-yl]propanoate
PubChem CID101353145
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Nameethyl 3-[(2S,5R)-2-benzyl-1-methyl-6-oxo-2,5-dihydropyridin-5-yl]propanoate
SMILESCCOC(=O)CC[C@@H]1C=C[C@H](Cc2ccccc2)N(C)C1=O
InChIInChI=1S/C18H23NO3/c1-3-22-17(20)12-10-15-9-11-16(19(2)18(15)21)13-14-7-5-4-6-8-14/h4-9,11,15-16H,3,10,12-13H2,1-2H3/t15-,16+/m0/s1
InChIKeyQHQUHAKFIXFJDG-JKSUJKDBSA-N
XLogP2.59
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[5,5-dibenzyl-3-(3-ethoxy-3-oxopropyl)-2,4,6-trioxo-1,3-diazinan-1-yl]propanoate
CID 121307903
ethyl 4-[3-(4-ethoxy-4-oxobutyl)phenyl]butanoate
CID 86073242
ethyl 2-phenylacetate
CID 7590
ethyl 3-[(2R,3R,4R,5R)-1-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]propanoate
CID 11364389
(2S,4S,5R)-4-benzyl-5-ethoxycarbonylpyrrolidine-2-carboxylic acid
CID 14449881
ethyl 3-[3-(3-ethoxy-3-oxopropyl)phenyl]propanoate
CID 69039070
benzyl 4-(3-ethoxy-3-oxopropyl)piperidine-1-carboxylate
CID 14989191
ethyl 4-(3-aminophenyl)butanoate
CID 66895353
ethyl 2-phenylacetate;hydrate
CID 141257001
ethyl 3-(7-azabicyclo[4.1.0]hepta-1,3,5-trien-7-yl)propanoate
CID 142874027
ethyl (3R,4S)-3-benzyl-4-(2-ethoxy-2-oxoethyl)-2-ethylpyrazolidine-1-carboxylate
CID 122675824
ethyl 3-benzyloxirane-2-carboxylate
CID 526766

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2S,5R)-2-benzyl-1-methyl-6-oxo-2,5-dihydropyridin-5-yl]propanoate?
The IUPAC name of ethyl 3-[(2S,5R)-2-benzyl-1-methyl-6-oxo-2,5-dihydropyridin-5-yl]propanoate (CID 101353145) is ethyl 3-[(2S,5R)-2-benzyl-1-methyl-6-oxo-2,5-dihydropyridin-5-yl]propanoate.
What is the SMILES notation for ethyl 3-[(2S,5R)-2-benzyl-1-methyl-6-oxo-2,5-dihydropyridin-5-yl]propanoate?
The canonical SMILES for ethyl 3-[(2S,5R)-2-benzyl-1-methyl-6-oxo-2,5-dihydropyridin-5-yl]propanoate is CCOC(=O)CC[C@@H]1C=C[C@H](Cc2ccccc2)N(C)C1=O.
What is the InChIKey of ethyl 3-[(2S,5R)-2-benzyl-1-methyl-6-oxo-2,5-dihydropyridin-5-yl]propanoate?
The InChIKey is QHQUHAKFIXFJDG-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H23NO3/c1-3-22-17(20)12-10-15-9-11-16(19(2)18(15)21)13-14-7-5-4-6-8-14/h4-9,11,15-16H,3,10,12-13H2,1-2H3/t15-,16+/m0/s1.
What are the key properties of ethyl 3-[(2S,5R)-2-benzyl-1-methyl-6-oxo-2,5-dihydropyridin-5-yl]propanoate?
ethyl 3-[(2S,5R)-2-benzyl-1-methyl-6-oxo-2,5-dihydropyridin-5-yl]propanoate has a molecular weight of 301.39 g/mol, XLogP of 2.59, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2S,5R)-2-benzyl-1-methyl-6-oxo-2,5-dihydropyridin-5-yl]propanoate is sourced from PubChem (CID 101353145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).